N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide

C20H27N5O6S — CID 43024707

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOCCN(C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6S/c1-12(2)11-24-17(21)16(18(26)22-20(24)28)23(9-10-31-4)19(27)13(3)32-15-7-5-14(6-8-15)25(29)30/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,26,28)
InChIKeyJAFVBWWBJOUFOA-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.84
Rot. Bonds10

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 43024707) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID43024707
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOCCN(C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O6S/c1-12(2)11-24-17(21)16(18(26)22-20(24)28)23(9-10-31-4)19(27)13(3)32-15-7-5-14(6-8-15)25(29)30/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,26,28)
InChIKeyJAFVBWWBJOUFOA-UHFFFAOYSA-N
XLogP1.84
TPSA153.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 26211770
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 29298909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-methylpropanamide
CID 17480203
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3,5-dimethylbenzamide
CID 8840048
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 7995118
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 8840036
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-2-(2-nitrophenyl)acetamide
CID 43008125
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2,2-dichloro-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 78779718
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049701

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide (CID 43024707) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide is COCCN(C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is JAFVBWWBJOUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-12(2)11-24-17(21)16(18(26)22-20(24)28)23(9-10-31-4)19(27)13(3)32-15-7-5-14(6-8-15)25(29)30/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,26,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 465.53 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 43024707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).